4H2T

Crystal structure of Bradyrhizobium japonicum glycine:[carrier protein] ligase complexed with cognate carrier protein and an analogue of glycyl adenylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.953730
Spacegroup name	P 21 21 21
Unit cell lengths	91.461, 101.218, 104.654
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.490 - 2.440
R-factor	0.1802
Rwork	0.178
R-free	0.21650
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.128
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_1116)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.490	7.250	2.590
High resolution limit [Å]	2.440	5.160	2.440
Rmerge	0.089	0.039	0.590
Number of reflections	36621	2588	5757
<I/σ(I)>	46.49	44.09	3.5
Completeness [%]	99.7	100	98.6
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	25.5% PEG 8000, 0.17M ammonium sulfate, 0.085 M sodium cacodylate pH 6.5, 15% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 291K